CID 34120

28043-31-4

Structural Information

Molecular Formula
C34H48N4O6
SMILES
CC(=O)OC1(CCCCC1C[N+](C)(C)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3(C#N)OC(=O)C)C#N
InChI
InChI=1S/C34H48N4O6/c1-25(39)43-33(23-35)17-9-7-11-29(33)19-37(3,4)21-31(41)27-13-15-28(16-14-27)32(42)22-38(5,6)20-30-12-8-10-18-34(30,24-36)44-26(2)40/h13-16,29-30H,7-12,17-22H2,1-6H3/q+2
InChIKey
LRGBEVCAHSGPCJ-UHFFFAOYSA-N
Compound name
(2-acetyloxy-2-cyanocyclohexyl)methyl-[2-[4-[2-[(2-acetyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.35736 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.36464 243.4
[M+Na]+ 631.34658 246.6
[M-H]- 607.35008 248.6
[M+NH4]+ 626.39118 246.5
[M+K]+ 647.32052 233.1
[M+H-H2O]+ 591.35462 230.8
[M+HCOO]- 653.35556 245.9
[M+CH3COO]- 667.37121 260.5
[M+Na-2H]- 629.33203 241.4
[M]+ 608.35681 232.9
[M]- 608.35791 232.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.